ChemSpider 2D Image | phenylindole | C14H11N

phenylindole

  • Molecular FormulaC14H11N
  • Average mass193.244 Da
  • Monoisotopic mass193.089142 Da
  • ChemSpider ID158326

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

16096-33-6 [RN]
1H-Indole, 1-phenyl- [ACD/Index Name]
1H-Indole, phenyl-
1-Phenyl-1H-indol [German] [ACD/IUPAC Name]
1-Phenyl-1H-indole [ACD/IUPAC Name]
1-Phényl-1H-indole [French] [ACD/IUPAC Name]
Indole, phenyl-
phenylindole
[16096-33-6] [RN]
1H-Indole,1-phenyl-
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 328.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.5±20.4 °C
Index of Refraction: 1.608
Molar Refractivity: 63.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 889.88
ACD/KOC (pH 5.5): 4495.02
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 889.88
ACD/KOC (pH 7.4): 4495.02
Polar Surface Area: 5 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 183.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000239 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  25.94
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5908 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-009  atm-m3/mole
   Group Method:   2.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.225E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -6.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7836
   Biowin2 (Non-Linear Model)     :   0.8873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2276
   Biowin6 (MITI Non-Linear Model):   0.1504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0045
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0319 Pa (0.000239 mm Hg)
  Log Koa (Koawin est  ): 10.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-005 
       Octanol/air (Koa) model:  0.0123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00339 
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  0.497 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.3873 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.240 (BCF = 174)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3108  hours   (129.5 days)
    Half-Life from Model Lake : 3.402E+004  hours   (1418 days)

 Removal In Wastewater Treatment:
    Total removal:              22.58  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.157           1.63         1000       
   Water     23.9            360          1000       
   Soil      73.9            720          1000       
   Sediment  2.07            3.24e+003    0          
     Persistence Time: 476 hr

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